2-[1-[[4-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylcarbamoyl]-1,3-thiazol-2-yl]methyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid

C35H42N6O4S — CID 69284164

IUPAC2-[1-[[4-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylcarbamoyl]-1,3-thiazol-2-yl]methyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C1=C2CC=CC=C2N(Cc2nc(C(=O)NCC3CCC(Nc4nc5ccccc5[nH]4)CC3)cs2)C(=O)CC1
InChIInChI=1S/C35H42N6O4S/c1-35(2,3)31(33(44)45)24-16-17-30(42)41(28-11-7-4-8-23(24)28)19-29-38-27(20-46-29)32(43)36-18-21-12-14-22(15-13-21)37-34-39-25-9-5-6-10-26(25)40-34/h4-7,9-11,20-22,31H,8,12-19H2,1-3H3,(H,36,43)(H,44,45)(H2,37,39,40)
InChIKeyLJXBSMPCXDLLMM-UHFFFAOYSA-N
MW642.83 g/mol
LogP6.43
Rot. Bonds9

About 2-[1-[[4-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylcarbamoyl]-1,3-thiazol-2-yl]methyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid

2-[1-[[4-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylcarbamoyl]-1,3-thiazol-2-yl]methyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid (PubChem CID 69284164) has the molecular formula C35H42N6O4S and a molecular weight of 642.83 g/mol. Its IUPAC name is 2-[1-[[4-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylcarbamoyl]-1,3-thiazol-2-yl]methyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[1-[[4-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylcarbamoyl]-1,3-thiazol-2-yl]methyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid
PubChem CID69284164
Molecular FormulaC35H42N6O4S
Molecular Weight642.83 g/mol
Exact Mass642.30
IUPAC Name2-[1-[[4-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylcarbamoyl]-1,3-thiazol-2-yl]methyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C1=C2CC=CC=C2N(Cc2nc(C(=O)NCC3CCC(Nc4nc5ccccc5[nH]4)CC3)cs2)C(=O)CC1
InChIInChI=1S/C35H42N6O4S/c1-35(2,3)31(33(44)45)24-16-17-30(42)41(28-11-7-4-8-23(24)28)19-29-38-27(20-46-29)32(43)36-18-21-12-14-22(15-13-21)37-34-39-25-9-5-6-10-26(25)40-34/h4-7,9-11,20-22,31H,8,12-19H2,1-3H3,(H,36,43)(H,44,45)(H2,37,39,40)
InChIKeyLJXBSMPCXDLLMM-UHFFFAOYSA-N
XLogP6.43
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[1-[[4-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylcarbamoyl]-1,3-thiazol-2-yl]methyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

2-[1-[2-[[4-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]amino]cyclohexyl]methylamino]ethyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid
CID 86623111
2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,6-tetrahydro-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid
CID 69283782
tert-butyl N-[4-(1H-benzimidazol-2-ylamino)cyclohexyl]carbamate
CID 133410404
2-[4-(1H-benzimidazol-2-yl)butyl]-N-(piperidin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 158549459
4-(1H-benzimidazol-2-ylamino)cyclohexan-1-one
CID 138676689
2-[1-[2-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylamino]-2-oxoethyl]-2-oxo-4H-3,1-benzoxazin-4-yl]acetic acid
CID 25032865
2-(2-aminoethyl)-N-[(1-benzylpiperidin-4-yl)methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120645364
N-[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzamide
CID 54550389
propan-2-yl 4-(1H-benzimidazol-2-ylamino)piperidine-1-carboxylate
CID 14751342
2-(aminomethyl)-N-[(4-tert-butylcyclohexyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119808652
1H-benzimidazol-2-ylmethyl-[3,3-dimethyl-2-[4-(5,6,7,8-tetrahydroquinolin-8-ylmethylcarbamoyl)-1,3-thiazol-2-yl]butyl]carbamic acid
CID 129052631
4-(1H-benzimidazol-2-ylamino)-N-methylcyclohexane-1-carboxamide
CID 18732356

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylcarbamoyl]-1,3-thiazol-2-yl]methyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[1-[[4-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylcarbamoyl]-1,3-thiazol-2-yl]methyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid (CID 69284164) is 2-[1-[[4-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylcarbamoyl]-1,3-thiazol-2-yl]methyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[1-[[4-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylcarbamoyl]-1,3-thiazol-2-yl]methyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[1-[[4-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylcarbamoyl]-1,3-thiazol-2-yl]methyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)C1=C2CC=CC=C2N(Cc2nc(C(=O)NCC3CCC(Nc4nc5ccccc5[nH]4)CC3)cs2)C(=O)CC1.
What is the InChIKey of 2-[1-[[4-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylcarbamoyl]-1,3-thiazol-2-yl]methyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid?
The InChIKey is LJXBSMPCXDLLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O4S/c1-35(2,3)31(33(44)45)24-16-17-30(42)41(28-11-7-4-8-23(24)28)19-29-38-27(20-46-29)32(43)36-18-21-12-14-22(15-13-21)37-34-39-25-9-5-6-10-26(25)40-34/h4-7,9-11,20-22,31H,8,12-19H2,1-3H3,(H,36,43)(H,44,45)(H2,37,39,40).
What are the key properties of 2-[1-[[4-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylcarbamoyl]-1,3-thiazol-2-yl]methyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid?
2-[1-[[4-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylcarbamoyl]-1,3-thiazol-2-yl]methyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid has a molecular weight of 642.83 g/mol, XLogP of 6.43, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylcarbamoyl]-1,3-thiazol-2-yl]methyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 69284164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).